title: Theoretical design and screening of alkyne bridged triphenyl zinc porphyrins as sensitizer candidates for dye-sensitized solar cells.
abstract: Alkyne bridged porphyrins have been proved very promising sensitizers for dye-sensitized solar cells (DSSCs) with the highest photo-to-electric conversion efficiencies of 11.9% solely and 12.3% co-sensitized with other sensitizers achieved. Developing better porphyrin sensitizers with wider electronic absorption spectra to further improve the efficiencies of corresponding solar cells is still of great significance for the application of DSSCs. A series of triphenyl zinc porphyrins (ZnTriPP) differing in the nature of a pendant acceptor group and the conjugated bridge between the porphyrin nucleus and the acceptor unit were modeled and their electronic and spectral properties calculated using density functional theory. As compared with each other and the experimental results of the compounds used in DSSCs previously, the molecules with a relatively longer conjugative linker and a strong electron-withdrawing group such as cyanide adjacent to the carboxyl acid group seem to provide wider electronic absorption spectra and higher photo-to-electric conversion efficiencies. The dye candidates ZnTriPPE, ZnTriPPM, ZnTriPPQ, ZnTriPPR and ZnTriPPS designed in the current work were found promising to provide comparable photo-to-electric conversion efficiencies to the record 11.9% of the alkyne bridged porphyrin sensitizer YD2-o-C8 reported previously.
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China. Electronic address: xxzhang3@126.com.
authors.forename: Xianxi
authors.initials: X
authors.lastname: Zhang
authors.forename: Qianqian
authors.initials: Q
authors.lastname: Chen
authors.forename: Huafei
authors.initials: H
authors.lastname: Sun
authors.forename: Tingting
authors.initials: T
authors.lastname: Pan
authors.forename: Guiqi
authors.initials: G
authors.lastname: Hu
authors.forename: Ruimin
authors.initials: R
authors.lastname: Ma
authors.forename: Jianmin
authors.initials: J
authors.lastname: Dou
authors.forename: Dacheng
authors.initials: D
authors.lastname: Li
authors.forename: Xu
authors.initials: X
authors.lastname: Pan
mesh_terms: D000480:Alkynes / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D011211:Electric Power Supplies; D004583:Electrons; D008665:Metalloporphyrins / Q000737:chemistry*; D012993:Solar Energy; D013876:Thiophenes / Q000737:chemistry
chemical_list: D000480:Alkynes; D004396:Coloring Agents; D008665:Metalloporphyrins; D013876:Thiophenes; C017802:zinc hematoporphyrin; D001554:Benzene
keywords: Density functional theory; Dye-sensitized solar cells; Electronic absorption spectra; Molecule design; Orbital energy level